| |
| Right Click Jmol Molecule For More Options. (Safari 1.2 (v125) Compatible). Jmol is a free download found Here. |
| |
|
|
| IUPAC name : | hexan-3-one |
| InChI : | InChI=1/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3 |
| InChIKey : | PFCHFHIRKBAQGU-UHFFFAOYAM |
| SMILES : | CCCC(=O)CC |
| cas number : | 589-38-8 |
| (EINECS) number : | 209-645-4 |
| beilstein number : | 1738025 |
| fema number : | 3290 |
| coe number : | 11097 |
| jecfa number : | 281 |
| fl. number : | 07.096 |
| molar refractivity : | 29.87 ± 0.3 cm3 |
| parachor : | 275.9 ± 4.0 cm3 |
| index of refraction : | 1.394 ± 0.02 |
| surface tension : | 23.9 ± 3.0 dyne/cm |
| density : | 0.803 ± 0.06 g/cm3 |
| polarizability : | 11.84 ± 0.5 10-24cm3 |
| XlogP : | 1.30 |
| molecular weight : | 100.1588800 (IUPAC) |
| formula : | C6 H12 O |
| BioActivity Analysis : | 48414800 |
| pherobase floral: | view |
| NMR Predictor : | Predict |
|
|
| |
| |
| export tariff code : | unspecified |
| fda reg : | unspecified |
Suppliers :
|
| Cargill : | 3-HEXANONE
Kosher Odor: Ethereal, Wine, Grape |
| Cargill : | 3-HEXANONE
natural, Kosher Odor: Ethereal, Wine, Grape |
| Mooreganics : | 3-Hexanone
Natural (Organic Compliant) Odor: ethereal, grape, wine-like |
| Penta : | 3-hexanone
|
| SAFC Global® : | 3-Hexanone
≥97% Odor: grape; earthy; ethereal; wine-like |
organoleptics :
|
| odor type : | fruity |
| odor strength : | medium , recommend smelling in a 10.00 % solution or less |
odor description: at 10.00 % in dipropylene glycol. | sweet fruity waxy rum grape |
odor description:
| Sweet, fruity, waxy and diffusive Mosciano, Gerard P&F 15, No. 1, 19, (1990) |
taste description: at 30.00 ppm. | Sweet, fruity and waxy with rum notes Mosciano, Gerard P&F 15, No. 1, 19, (1990) |
properties :
|
| appearence : | colorless clear liquid |
| assay : | 97.00 to 100.00 %
|
| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.81500 @ 25.00 °C.
|
| refractive index : | 1.40000 @ 20.00 °C.
|
| boiling point : | 123.00 to 124.00 °C. @ 760.00 mm Hg
|
| boiling point : | 118.00 °C. @ 745.00 mm Hg
|
| vapor pressure : | 13.90000 mm/Hg @ 25.00 °C. |
| flash point : | 95.00 °F. TCC ( 35.00 °C. )
|
| logP (o/w) : | 1.24 |
safety :
|
| most important hazard(s) : | Xi - Irritant |
| |
R 10 - Flammable. R 36/37/38 - Irritating to eyes, respiratory system, and skin. S 02 - Keep out of the reach of children. S 16 - Keep away from sources of ignition - No Smoking. S 24/25 - Avoid contact with skin and eyes. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
|
| Oral Toxicity(LD50) : | |
| |
Oral-Rat 2727.00 mg/kg (Carpenter et al., 1974)
|
| Dermal Toxicity(LD50) : | |
| |
Skin-Rabbit 3170.00 mg/kg
|
| Inhalation Toxicity(LC50) : | |
| |
Not determined
|
| |
safety in use :
|
| Category : | flavor and fragrance agents |
| Maximised Survey-derived Daily Intakes (MSDI-EU) : | 0.37 (μg/capita/day) |
| |
| recommendation for 3-hexanone fragrance usage levels up to : |
| | 0.8000 % in the fragrance concentrate.
|
| recommendation for 3-hexanone flavor usage levels up to : |
| | 30.0000 ppm in the flavor.
|
safety references :
|
| European Food Safety Athority(efsa) : | Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies... |
| EPI System : | view |
| Env. Mutagen Info. Center : | Search |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
| WISER : | UN 1224 |
| |
| WGK Germany : | 3 |
| |
| |
| |
| | hexan-3-one |
| (EINECS) number : | 209-645-4 |
| RTECS : | MP1575000 for cas# 589-38-8 |
| chemidplus : | 000589388 |
| EPA Substance Registry Services : | 589-38-8 |
references :
|
| | hexan-3-one |
| fl. number : | 07.096 |
| jecfa number : | 281 |
| NIST Chemistry WebBook : | 3259249216 |
| pubchem : | 154813 |
| Flavornet : | 589-38-8 |
Cosmetics :
|
| Cosmetic uses : |
perfuming agents
|
other :
|
| CosIng : | cosmetic data |
| VCF-Online: | VCF Volatile Compounds in Food |
| FDA Everything Added to Food in the United States (EAFUS) | View |